5-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole

• ChemBase ID: 551045
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCc2ccccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C22H22N2O2/c25-22(24-14-16-6-9-18(24)12-16)17-8-10-20-19(13-17)23-21(26-20)11-7-15-4-2-1-3-5-15/h1-5,8,10,13,16,18H,6-7,9,11-12,14H2/t16-,18-/m0/s1
• InChIKey: CBEPJZNTVDFFGP-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• Synonyms: 5-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-(2-phenylethyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8214028
• LogD (pH = 7.4): 3.8214042
• Log P: 3.8214042
• Molar Refractivity: 99.9107 cm^3
• Polarizability: 39.383087 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -4.58
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4